N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide

C15H13NO5S2 — CID 3236656

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)CS(=O)(=O)C2
InChIInChI=1S/C15H13NO5S2/c17-15(13-4-10-6-23(18,19)7-14(10)22-13)16-5-9-1-2-11-12(3-9)21-8-20-11/h1-4H,5-8H2,(H,16,17)
InChIKeyVMIYQUADPQGXIB-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.84
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide (PubChem CID 3236656) has the molecular formula C15H13NO5S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
PubChem CID3236656
Molecular FormulaC15H13NO5S2
Molecular Weight351.41 g/mol
Exact Mass351.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)CS(=O)(=O)C2
InChIInChI=1S/C15H13NO5S2/c17-15(13-4-10-6-23(18,19)7-14(10)22-13)16-5-9-1-2-11-12(3-9)21-8-20-11/h1-4H,5-8H2,(H,16,17)
InChIKeyVMIYQUADPQGXIB-UHFFFAOYSA-N
XLogP1.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide (CID 3236656) is N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)CS(=O)(=O)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The InChIKey is VMIYQUADPQGXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S2/c17-15(13-4-10-6-23(18,19)7-14(10)22-13)16-5-9-1-2-11-12(3-9)21-8-20-11/h1-4H,5-8H2,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide is sourced from PubChem (CID 3236656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).